ChemSpider 2D Image | 1-(4-Methoxyphenyl)cyclopentanemethanamine | C13H19NO

1-(4-Methoxyphenyl)cyclopentanemethanamine

  • Molecular FormulaC13H19NO
  • Average mass205.296 Da
  • Monoisotopic mass205.146667 Da
  • ChemSpider ID651395

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Methoxyphenyl)cyclopentanemethanamine
1-[1-(4-Methoxyphenyl)cyclopentyl]methanamin [German] [ACD/IUPAC Name]
1-[1-(4-Methoxyphenyl)cyclopentyl]methanamine [ACD/IUPAC Name]
1-[1-(4-Méthoxyphényl)cyclopentyl]méthanamine [French] [ACD/IUPAC Name]
23528-54-3 [RN]
Cyclopentanemethanamine, 1-(4-methoxyphenyl)- [ACD/Index Name]
(1-(4-Methoxyphenyl)cyclopentyl)methanamine
[1-(4-methoxyphenyl)cyclopentyl]methanamine
[1-(4-methoxyphenyl)cyclopentyl]methylamine
[23528-54-3] [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05514115 [DBID]
EU-0010125 [DBID]
MFCD01817110 [DBID]
UNM000000615801 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 316.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 141.6±16.4 °C
    Index of Refraction: 1.535
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.43
    Polar Surface Area: 35 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 200.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000373  (Modified Grain method)
    Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  838.5
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.01 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-008  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -5.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5591
   Biowin6 (MITI Non-Linear Model):   0.4779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0582
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.211 Pa (0.00158 mm Hg)
  Log Koa (Koawin est  ): 8.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000514 
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9287 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5499
      Log Koc:  3.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.733 (BCF = 54.06)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.885E+004  hours   (785.5 days)
    Half-Life from Model Lake : 2.058E+005  hours   (8575 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           4.14         1000       
   Water     16.6            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.544           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement